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Title
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Halogen interactions in dinuclear copper(II) 2,4-dibromophenoxyacetate – crystal structure and quantum chemical calculations
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Type
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JournalPaper
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Keywords
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HerbicideHalogen bondingAuxin-like moleculeHirshfeld surface analysisDFT calculationsNCIplot
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Abstract
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A new dinuclear Cu(II) complex with an auxin-like molecule 2,4-dibromophenoxyacetic acid (1) has been synthesized and characterized as a model compound with an encapsulated metal core for considerations on coordination modes of the multidentate phenoxyacetate ligand. The role of halogen bonding in the crystal packing of 1 is discussed. The energetic features of halogen interactions C–Br···π (d(Br···π) 3.27 Å, −3.5 kcal/mol) and dipole···dipole C–Br⋯C–Br (d(Br⋯C) 3.34 Å, −2.9 kcal/mol) in crystal have been analysed using X-ray crystallography, Hirshfeld surface analysis, DFT calculations (M06-2X-D3/def2-TZVP) and NCIplot computational tool.
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Researchers
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Antonio Frontera (Not In First Six Researchers), Antonio Franconetti (Not In First Six Researchers), Halina Głuchowska, (Not In First Six Researchers), Jan Sarzyński, (Not In First Six Researchers), Dariusz Osypiuk, (Fifth Researcher), Beata Cristóvão, (Fourth Researcher), Wiesława Ferenc (Third Researcher), Ghodrat Mahmoudi (Second Researcher), Barbara Mirosław (First Researcher)
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